Abstract

Why can metals or oxides form nanotubes, sometimes even chiral ones? How could silicon, which has little or no propensity for
hybridization, form nanotubes akin with the well understood carbon nanotubes in which the atoms are unequivocally
hybridized? It would be perhaps beneficial, if not expected, for the theory to step up to the plate and engage in the discovery of credible growth mechanisms and atomic structures for the tubular and multi‐shell structures that can determine future directions in nanoscience and nanotechnology. In an effort to contribute to answering these questions, we present here a global optimization method designed specifically for tubular structures. Due to the recent success of the genetic algorithms in elucidating structures of 1‐ and 2‐dimensional nanoscale materials, we base our optimization procedure on the same evolutionary principles. We have found that the cross‐over operations based on planar cuts (which were so successful previously) are not sufficient to ensure convergence to lowest energy structures, and design new ones. The application of the new and more diverse cross‐over operations has resulted in converged structures for different materials, which provides confidence in pursuing the application of genetic algorithm for finding the structures of new tubular materials.